3-(5-tert-butyl-2-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228632
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1cc(ccc1C)C(C)(C)C
• InChI: InChI=1S/C18H21NO4S/c1-12-8-9-14(18(2,3)4)11-16(12)24(22,23)19-15-7-5-6-13(10-15)17(20)21/h5-11,19H,1-4H3,(H,20,21)
• InChIKey: DNMXJICLNUMBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-2-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylbenzenesulfonamido)benzoic acid
• Synonyms: 3-(5-tert-Butyl-2-methyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03150714
• PubChem SID: 164284542
• PubChem CID: 2342102

CALCULATED PROPERTIES

• Acid pKa: 3.9658594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6334481
• LogD (pH = 7.4): 0.9082933
• Log P: 4.1769714
• Molar Refractivity: 93.8535 cm^3
• Polarizability: 36.57368 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.872

Product Information

• Purity: 95%